# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = Hg2Te # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 1.549312682e+04 0.88 1.351617369e+04 0.90 1.182089863e+04 0.92 1.036167641e+04 0.94 9.100837629e+03 0.96 8.011021999e+03 0.98 7.068642610e+03 1.00 6.250706944e+03 1.02 5.538303983e+03 1.04 4.918144484e+03 1.06 4.379133329e+03 1.08 3.909507454e+03 1.10 3.497185711e+03 1.12 3.131713813e+03 1.14 2.806086692e+03 1.16 2.516326296e+03 1.18 2.259385984e+03 1.20 2.032252402e+03 1.22 1.831758849e+03 1.24 1.654436534e+03 1.26 1.496678076e+03 1.28 1.355312601e+03 1.30 1.228108604e+03 1.32 1.113640667e+03 1.34 1.010851609e+03 1.36 9.188771260e+02 1.38 8.369188840e+02 1.40 7.641081254e+02 1.42 6.994611069e+02 1.44 6.419002560e+02 1.46 5.903020656e+02 1.48 5.435642607e+02 1.50 5.006897913e+02 1.52 4.608867919e+02 1.54 4.236517238e+02 1.56 3.887459238e+02 1.58 3.560635425e+02 1.60 3.255321082e+02 1.62 2.970871080e+02 1.64 2.706706935e+02 1.66 2.462304173e+02 1.68 2.237145374e+02 1.70 2.030662732e+02 1.72 1.842203510e+02 1.74 1.671019950e+02 1.76 1.516268272e+02 1.78 1.377012011e+02 1.80 1.252230032e+02 1.82 1.140829244e+02 1.84 1.041661565e+02 1.86 9.535423564e+01 1.88 8.752664214e+01 1.90 8.056169417e+01 1.92 7.433697339e+01 1.94 6.873096963e+01 1.96 6.362851107e+01 1.98 5.893038827e+01 2.00 5.456316492e+01 2.02 5.048264779e+01 2.04 4.666693840e+01 2.06 4.310371288e+01 2.08 3.978198051e+01 2.10 3.669024483e+01 2.12 3.381644016e+01 2.14 3.114796176e+01 2.16 2.867174346e+01 2.18 2.637439971e+01 2.20 2.424244788e+01 2.22 2.226261197e+01 2.24 2.042220493e+01 2.26 1.870955246e+01 2.28 1.711438812e+01 2.30 1.562812187e+01 2.32 1.424386106e+01 2.34 1.295612118e+01 2.36 1.176028498e+01 2.38 1.065202353e+01 2.40 9.626924614e+00 2.42 8.680383262e+00 2.44 7.807618866e+00 2.46 7.003705906e+00 2.48 6.263610733e+00 2.50 5.582245710e+00 2.52 4.954543180e+00 2.54 4.375552274e+00 2.56 3.840557847e+00 2.58 3.345215948e+00 2.60 2.885692392e+00 2.62 2.458781175e+00 2.64 2.061971158e+00 2.66 1.693428140e+00 2.68 1.351875234e+00 2.70 1.036391061e+00 2.72 7.461918602e-01 2.74 4.804819937e-01 2.76 2.384094703e-01 2.78 1.908180519e-02 2.80 -1.784185563e-01 2.82 -3.550313932e-01 2.84 -5.117186915e-01 2.86 -6.494641094e-01 2.88 -7.692716143e-01 2.90 -8.721633309e-01 2.92 -9.591762481e-01 2.94 -1.031358047e+00 2.96 -1.089761807e+00 2.98 -1.135439609e+00 3.00 -1.169435010e+00 3.02 -1.192774488e+00 3.04 -1.206457925e+00 3.06 -1.211448422e+00 3.08 -1.208661660e+00 3.10 -1.198955362e+00 3.12 -1.183119463e+00 3.14 -1.161867801e+00 3.16 -1.135832349e+00 3.18 -1.105561074e+00 3.20 -1.071520593e+00 3.22 -1.034104501e+00 3.24 -9.936478099e-01 3.26 -9.504469294e-01 3.28 -9.047833190e-01 3.30 -8.569473967e-01 3.32 -8.072581306e-01 3.34 -7.560738441e-01 3.36 -7.037919593e-01 3.38 -6.508394971e-01 3.40 -5.976599214e-01 3.42 -5.447020611e-01 3.44 -4.924128675e-01 3.46 -4.412321266e-01 3.48 -3.915871973e-01 3.50 -3.438871794e-01 3.52 -2.985164633e-01 3.54 -2.558277032e-01 3.56 -2.161342913e-01 3.58 -1.797024600e-01 3.60 -1.467432018e-01 3.62 -1.174042783e-01 3.64 -9.176270332e-02 3.66 -6.981821973e-02 3.68 -5.148846669e-02 3.70 -3.660672576e-02 3.72 -2.492333352e-02 3.74 -1.611198845e-02 3.76 -9.782166343e-03 3.78 -5.498530179e-03 3.80 -2.807372258e-03 3.82 -1.268567462e-03 3.84 -4.892407035e-04 3.86 -1.528313378e-04 3.88 -3.576180074e-05 3.90 -5.546094472e-06 3.92 -4.653538299e-07 3.94 -1.469834450e-08 3.96 -8.519753979e-11 3.98 -1.737559102e-14 4.00 -9.967439133e-22 4.02 -2.172065961e-42 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00